YVK

(6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one

Created:	2023-02-23
Last modified:	2024-02-28

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1 entries where YVK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	1
Bond Count	76
Aromatic Bond Count	21

2D diagram of YVK

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Chemical Component Summary
Name	(6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one
Systematic Name (OpenEye OEToolkits)	(6~{S})-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-phenyl-piperidin-2-one
Formula	C₃₀ H₃₄ N₄ O₃
Molecular Weight	498.616
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)n(C3CCC(OC)CC3)c2cc1
SMILES	CACTVS	3.385	CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccccc6
Canonical SMILES	CACTVS	3.385	CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccccc6
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccccc6
InChI	InChI	1.06	InChI=1S/C30H34N4O3/c1-19-29(20(2)37-32-19)21-12-17-26-25(18-21)31-30(34(26)23-13-15-24(36-3)16-14-23)27-10-7-11-28(35)33(27)22-8-5-4-6-9-22/h4-6,8-9,12,17-18,23-24,27H,7,10-11,13-16H2,1-3H3/t23-,24+,27-/m0/s1
InChIKey	InChI	1.06	YQBUUWAEHZBNID-XFAFFCHDSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.